4-[(cyclohexylamino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 12884
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1cc2c(cc1)c(cc(=O)[nH]2)CNC1CCCCC1
• Canonical SMILES: O=c1cc(CNC2CCCCC2)c2c([nH]1)cccc2
• InChI: InChI=1S/C16H20N2O/c19-16-10-12(11-17-13-6-2-1-3-7-13)14-8-4-5-9-15(14)18-16/h4-5,8-10,13,17H,1-3,6-7,11H2,(H,18,19)
• InChIKey: YOLQBYKKRJNSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclohexylamino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[(cyclohexylamino)methyl]-1H-quinolin-2-one
• Synonyms: 4-Cyclohexylaminomethyl-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02232710
• PubChem SID: 160976191
• PubChem CID: 651213

CALCULATED PROPERTIES

• Acid pKa: 13.763514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.46877173
• LogD (pH = 7.4): 0.35324836
• Log P: 2.7407348
• Molar Refractivity: 78.7822 cm^3
• Polarizability: 29.851294 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false